Hard to say without an input and an output
Paolo
On 10/11/22 10:10, Geng Sun wrote:
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Dear QE users,
I compiled the pw.x on a local computer,
The program runs smoothly, however, I found that the initial step during
the SCF is very slow,
For example:
[ac57hogdiz@login03 test_smaller_cutoffs]$ grep -a time espresso.pwo
total cpu time spent up to now is 788.2 secs
total cpu time spent up to now is 997.8 secs
total cpu time spent up to now is 1073.4 secs
total cpu time spent up to now is 1133.0 secs
total cpu time spent up to now is 1189.4 secs
total cpu time spent up to now is 1261.5 secs
total cpu time spent up to now is 1371.5 secs
total cpu time spent up to now is 1655.6 secs
as you see the initialization step takes about 800 seconds, but
following steps take only 100 seconds.
I have tested several different types of jobs using different initial
structures, species, etc. They all suffer from the slow initialization.
Is there any suggestions that I can improve the efficiency?
Thank you very much in advance.
Best,
Gen
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The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
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Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
